(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one

C16H26O3 — CID 134875515

IUPAC(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESCC1C(=O)C[C@H]2CC(C)(C)[C@@H](OC3CCCCO3)[C@@H]12
InChIInChI=1S/C16H26O3/c1-10-12(17)8-11-9-16(2,3)15(14(10)11)19-13-6-4-5-7-18-13/h10-11,13-15H,4-9H2,1-3H3/t10?,11-,13?,14-,15-/m0/s1
InChIKeyLLVXBPJZZWTFRC-WGZTXMMSSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds2

About (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one

(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one (PubChem CID 134875515) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
PubChem CID134875515
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
SMILESCC1C(=O)C[C@H]2CC(C)(C)[C@@H](OC3CCCCO3)[C@@H]12
InChIInChI=1S/C16H26O3/c1-10-12(17)8-11-9-16(2,3)15(14(10)11)19-13-6-4-5-7-18-13/h10-11,13-15H,4-9H2,1-3H3/t10?,11-,13?,14-,15-/m0/s1
InChIKeyLLVXBPJZZWTFRC-WGZTXMMSSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The IUPAC name of (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one (CID 134875515) is (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The canonical SMILES for (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one is CC1C(=O)C[C@H]2CC(C)(C)[C@@H](OC3CCCCO3)[C@@H]12.
What is the InChIKey of (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
The InChIKey is LLVXBPJZZWTFRC-WGZTXMMSSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-12(17)8-11-9-16(2,3)15(14(10)11)19-13-6-4-5-7-18-13/h10-11,13-15H,4-9H2,1-3H3/t10?,11-,13?,14-,15-/m0/s1.
What are the key properties of (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one?
(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one has a molecular weight of 266.38 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 134875515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).